Data from QM Hessian/normal mode runs. More...

#include <molfile_plugin.h>

Public Attributes
double *	carthessian
	hessian matrix in cartesian coordinates (ncart)*(ncart) as a single array of doubles (row(1), ...,row(natoms))
int *	imag_modes
	list(nimag) of imaginary modes
float *	intensities
	array(ncart) of intensities of normal modes
double *	inthessian
	hessian matrix in internal coordinates (nintcoords*nintcoords) as a single array of doubles (row(1), ...,row(nintcoords))
float *	normalmodes
	matrix(ncart*ncart) of normal modes
float *	wavenumbers
	array(ncart) of wavenumbers of normal modes

Detailed Description

Data from QM Hessian/normal mode runs.

A noteworthy comment from one of Axel's emails: The molfile_qm_hessian_t, I'd rename to molfile_hessian_t (one can do vibrational analysis without QM) and would make this a completely separate entity. This could then be also used to read in data from, say, principal component analysis or normal mode analysis and VMD could contain code to either project a trajectory on the contained eigenvectors or animate them and so on. There is a bunch of possible applications...

Member Data Documentation

◆ carthessian

double* PLMD::molfile::molfile_qm_hessian_t::carthessian

hessian matrix in cartesian coordinates (ncart)*(ncart) as a single array of doubles (row(1), ...,row(natoms))

◆ imag_modes

int* PLMD::molfile::molfile_qm_hessian_t::imag_modes

list(nimag) of imaginary modes

◆ intensities

float* PLMD::molfile::molfile_qm_hessian_t::intensities

array(ncart) of intensities of normal modes

◆ inthessian

double* PLMD::molfile::molfile_qm_hessian_t::inthessian

hessian matrix in internal coordinates (nintcoords*nintcoords) as a single array of doubles (row(1), ...,row(nintcoords))

◆ normalmodes

float* PLMD::molfile::molfile_qm_hessian_t::normalmodes

matrix(ncart*ncart) of normal modes

◆ wavenumbers

float* PLMD::molfile::molfile_qm_hessian_t::wavenumbers

array(ncart) of wavenumbers of normal modes

The documentation for this struct was generated from the following file:

molfile/molfile_plugin.h

Public Attributes